# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_X1_7_publ
_database_code_depnum_ccdc_archive 'CCDC 2094422'
loop_
_audit_author_name
_audit_author_address
'christine e.a. kirschhock'
;COKkat , KU Leuven
Belgium
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

_pd_block_id                     2020-09-06T14:11|X1_7|ceak|stadip

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2020-09-06T14:11

#=============================================================================
# Rietveld refinement of hydroxysodalite obtained from hydrated ionic liquid #
# (HSIL) with cation hydration value [H2O/NaOH]=7 and batch alkalinity       #
# [Si/NaOH]=0.1                                                              #
#                                                                            #
#   Positions for oxygen positions coordinated to sodium (OZ, OEZ, OW)       #
#   obtained by NMR crystallography and modelling                            #
#=============================================================================
_refine_ls_shift/su_max          0.82
_refine_ls_shift/su_mean         0.06
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     34
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_number_restraints     32
_refine_ls_matrix_type           full

_pd_phase_name                   SOD
_cell_length_a                   8.897683(31)
_cell_length_b                   8.897683
_cell_length_c                   8.897683
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     704.419(7)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Si T1 0.0 0.5 0.25 1.0 Uani 0.00864 6
Al T2 0.0 0.25 0.5 1.0 Uani 0.01386 6
O- O1 0.05717(9) 0.63702(6) 0.34803(7) 1.0 Uani 0.01891 24
Na Na1 0.17020(5) 0.17020(5) 0.17020(5) 0.941(4) Uani 0.04879 8
O- OZ -0.05891 -0.06004 -0.12159 0.088(7) Uiso 0.05(6) 24
O- OEZ -0.10238 -0.10238 -0.10238 0.16(6) Uiso 0.05(6) 8
O- OW -0.12942 -0.12942 -0.12942 0.20(1) Uiso 0.05(6) 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
T1 0.0099(19) 0.0 0.0 0.0099(19) 0.0 0.006(4)
T2 0.0189(22) 0.0 0.0 0.004(4) 0.0 0.0189(22)
O1 0.0100(17) 0.0073(21) -0.0023(21) 0.0157(31) 0.0071(12) 0.0311(34)
Na1 0.0488(7) 0.0074(9) 0.0074(9) 0.0488(7) 0.0074(9) 0.0488(7)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.41
_diffrn_radiation_wavelength     1.540598
_pd_proc_ls_prof_R_factor        0.1079
_pd_proc_ls_prof_wR_factor       0.0706
_pd_proc_ls_prof_wR_expected     0.0365
_refine_ls_R_Fsqd_factor         0.09053

_pd_proc_info_datetime           2020-09-06T14:11:27
_pd_calc_method                  'Rietveld Refinement'

_pd_meas_2theta_range_min        10.01
_pd_meas_2theta_range_max        88.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        9.79042
_pd_proc_2theta_range_max        88.77042
_pd_proc_2theta_range_inc        0.01

_pd_meas_number_of_points        7899
_pd_proc_number_of_points        7899

_reflns_number_total             62
_reflns_limit_h_min              1
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.104
_reflns_d_resolution_low         6.292
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_X1_4_publ
_database_code_depnum_ccdc_archive 'CCDC 2094424'
loop_
_audit_author_name
_audit_author_address
'christine e.a. kirschhock'
;COKkat , KU Leuven
Belgium
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

_pd_block_id                     2020-09-06T13:02|X1_4|ceak|stadip

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2020-09-06T13:02

#=============================================================================
# Rietveld refinement of hydroxysodalite obtained from hydrated ionic liquid #
# (HSIL) with cation hydration value [H2O/NaOH]=4.5 and batch alkalinity     #
# [Si/NaOH]=0.2                                                              #
#                                                                            #
#   Positions for oxygen positions coordinated to sodium (OZ, OEZ, OW)       #
#   obtained by NMR crystallography and modelling                            #
#=============================================================================
_refine_ls_shift/su_max          0.18
_refine_ls_shift/su_mean         0.04
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     20
_refine_ls_goodness_of_fit_all   1.9
_refine_ls_matrix_type           full

_pd_phase_name                   SOD
_cell_length_a                   8.9287(10)
_cell_length_b                   8.9287
_cell_length_c                   8.9287
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     711.82(23)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Si T1 0.0 0.5 0.25 1.0 Uani 0.0061 6
Al T2 0.0 0.25 0.5 1.0 Uani 0.01137 6
O- O1 0.05807(9) 0.63812(9) 0.34943(10) 1.0 Uani 0.01773 24
Na Na1 0.1694(8) 0.1694(8) 0.1694(8) 0.968(7) Uiso 0.09382 8
O- OZ -0.05891 -0.06004 -0.12159 0.122(5) Uiso 0.064(6) 24
O- OEZ -0.10238 -0.10238 -0.10238 0.102(2) Uiso 0.064(6) 8
O- OW -0.12942 -0.12942 -0.12942 0.12(5) Uiso 0.064(6) 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
T1 0.00545 0.0 0.0 0.00545 0.0 -0.00906
T2 -0.00577 0.0 0.0 0.04567 0.0 -0.00577
O1 0.00689 0.01132 -0.00064 0.02529 0.00393 0.02102
Na1 0.09382 -0.00233 -0.00233 0.09382 -0.00233 0.09382

_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.41
_diffrn_radiation_wavelength     1.540598
_pd_proc_ls_prof_R_factor        0.0696
_pd_proc_ls_prof_wR_factor       0.0928
_pd_proc_ls_prof_wR_expected     0.0307
_refine_ls_R_Fsqd_factor         0.08656

_pd_proc_info_datetime           2020-09-06T13:02:42
_pd_calc_method                  'Rietveld Refinement'

_pd_meas_2theta_range_min        10.01
_pd_meas_2theta_range_max        88.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        9.79377
_pd_proc_2theta_range_max        88.77377
_pd_proc_2theta_range_inc        0.01
_pd_meas_number_of_points        7899
_pd_proc_number_of_points        7899

_reflns_number_total             62
_reflns_limit_h_min              1
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.107
_reflns_d_resolution_low         6.314
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SOD3-2_publ
_database_code_depnum_ccdc_archive 'CCDC 2094423'
loop_
_audit_author_name
_audit_author_address
'christine e.a. kirschhock'
;COKkat , KU Leuven
Belgium
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

_pd_block_id                     2020-09-06T16:04|SOD3-2|ceak|stadip

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2020-09-06T16:04

#=============================================================================
# Rietveld refinement of hydroxysodalite obtained from hydrated ionic liquid #
# (HSIL) with cation hydration value [H2O/NaOH]=2 and batch alkalinity       #
# [Si/NaOH]=0.2                                                              #
#                                                                            #
#   Positions for oxygen positions coordinated to sodium (OZ, OEZ, OW)       #
#   obtained by NMR crystallography and modelling                            #
#=============================================================================
_refine_ls_shift/su_max          0.74
_refine_ls_shift/su_mean         0.20
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     39
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full

_pd_phase_name                   SOD
_cell_length_a                   8.884777(29)
_cell_length_b                   8.884777
_cell_length_c                   8.884777
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     701.358(7)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Si T1 0.0 0.5 0.25 1.0 Uani 0.0174(5) 6
Al T2 0.0 0.25 0.5 1.0 Uani 0.0199(5) 6
O- O1 0.05750(4) 0.63805(3) 0.34977(4) 1.0 Uani 0.0243(9) 24
Na Na1 0.1738(4) 0.1738(4) 0.1738(4) 0.99(3) Uiso 0.0368(5) 8
O- OZ -0.05891 -0.06004 -0.12159 0.133(8) Uiso 0.08(3) 24
O- OEZ -0.1023 -0.1023 -0.1023 0.103(5) Uiso 0.08(3) 8
O- OW -0.12942 -0.12942 -0.12942 0.01(9) Uiso 0.08(3) 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
T1 0.0182(12) 0.0 0.0 0.0182(12) 0.0 0.0159(24)
T2 0.0233(13) 0.0 0.0 0.0133(25) 0.0 0.0233(13)
O1 0.0235(14) -0.0004(14) -0.0062(14) 0.0169(20) -0.0019(8) 0.0328(22)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.555
_diffrn_radiation_wavelength     1.540598
_pd_proc_ls_prof_R_factor        0.0475
_pd_proc_ls_prof_wR_factor       0.0647
_pd_proc_ls_prof_wR_expected     0.0307
_refine_ls_R_Fsqd_factor         0.03742

_pd_proc_info_datetime           2020-09-06T16:04:49
_pd_calc_method                  'Rietveld Refinement'

_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        89.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        9.96755
_pd_proc_2theta_range_max        89.95755
_pd_proc_2theta_range_inc        0.01

_pd_meas_number_of_points        8000
_pd_proc_number_of_points        8000

_reflns_number_total             62
_reflns_limit_h_min              1
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.102
_reflns_d_resolution_low         6.282
